ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate

C14H11F3N2O2 — CID 102973187

IUPACethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(F)c2)nc1C(F)F
InChIInChI=1S/C14H11F3N2O2/c1-2-21-14(20)10-7-18-13(19-11(10)12(16)17)8-4-3-5-9(15)6-8/h3-7,12H,2H2,1H3
InChIKeySNEMGLCANNIHLR-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.40
Rot. Bonds4

About ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate

ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate (PubChem CID 102973187) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
PubChem CID102973187
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Nameethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(F)c2)nc1C(F)F
InChIInChI=1S/C14H11F3N2O2/c1-2-21-14(20)10-7-18-13(19-11(10)12(16)17)8-4-3-5-9(15)6-8/h3-7,12H,2H2,1H3
InChIKeySNEMGLCANNIHLR-UHFFFAOYSA-N
XLogP3.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate (CID 102973187) is ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(F)c2)nc1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate?
The InChIKey is SNEMGLCANNIHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-2-21-14(20)10-7-18-13(19-11(10)12(16)17)8-4-3-5-9(15)6-8/h3-7,12H,2H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate?
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).